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Page 1
De Novo Molecular Formula Annotation and Structure Elucidation Using SIRIUS 4.
Methods Mol Biol. 2020;2104:185-207. doi: 10.1007/978-1-0716-0239-3_11.
Methods Mol Biol. 2020.
PMID: 31953819
Review.
High-confidence structural annotation of metabolites absent from spectral libraries.
Hoffmann MA, Nothias LF, Ludwig M, Fleischauer M, Gentry EC, Witting M, Dorrestein PC, Dührkop K, Böcker S.
Hoffmann MA, et al.
Nat Biotechnol. 2022 Mar;40(3):411-421. doi: 10.1038/s41587-021-01045-9. Epub 2021 Oct 14.
Nat Biotechnol. 2022.
PMID: 34650271
Free PMC article.
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Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra.
Dührkop K, Nothias LF, Fleischauer M, Reher R, Ludwig M, Hoffmann MA, Petras D, Gerwick WH, Rousu J, Dorrestein PC, Böcker S.
Dührkop K, et al. Among authors: hoffmann ma.
Nat Biotechnol. 2021 Apr;39(4):462-471. doi: 10.1038/s41587-020-0740-8. Epub 2020 Nov 23.
Nat Biotechnol. 2021.
PMID: 33230292
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MAD HATTER Correctly Annotates 98% of Small Molecule Tandem Mass Spectra Searching in PubChem.
Hoffmann MA, Kretschmer F, Ludwig M, Böcker S.
Hoffmann MA, et al.
Metabolites. 2023 Feb 21;13(3):314. doi: 10.3390/metabo13030314.
Metabolites. 2023.
PMID: 36984753
Free PMC article.
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RepoRT: a comprehensive repository for small molecule retention times.
Kretschmer F, Harrieder EM, Hoffmann MA, Böcker S, Witting M.
Kretschmer F, et al. Among authors: hoffmann ma.
Nat Methods. 2024 Feb;21(2):153-155. doi: 10.1038/s41592-023-02143-z.
Nat Methods. 2024.
PMID: 38191934
No abstract available.
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